MMsINC Database Search


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MMsINC code: MMs00584262

Type: Neutral
Formula: C₁₅H₁₃BrO₂

SMILES:

Brc1ccccc1C(Oc1ccc(cc1)CC)=O

InChI:

InChI=1/C15H13BrO2/c1-2-11-7-9-12(10-8-11)18-15(17)13-5-3-4-6-14(13)16/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0381 kcal/mol

Physical Properties
Molecular Weight: 305.171 g/mol	logS: -5.57847	SlogP: 4.23067	Reactive groups: 0

Topological Properties
Globularity: 0.0479536	Sterimol/B1: 2.61373	Sterimol/B2: 3.2909	Sterimol/B3: 3.96515
Sterimol/B4: 5.46594	Sterimol/L: 16.4135

Surface and Volume Properties
Accessible surface: 499.124	Positive charged surface: 253.967	Negative charged surface: 245.157	Volume: 259.125
Hydrophobic surface: 460.753	Hydrophilic surface: 38.371

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.